4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide

C47H43Cl5N8O8 — CID 101320698

About 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide (PubChem CID 101320698) has the molecular formula C47H43Cl5N8O8 and a molecular weight of 1025.17 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide
• PubChem CID: 101320698
• Molecular Formula: C47H43Cl5N8O8
• Molecular Weight: 1025.17 g/mol
• Exact Mass: 1022.16
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide
• SMILES: COc1cccc(CCCl)c1NC(=O)c1ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(C(=O)Nc4c(CCCl)cccc4OC)ccc3Cl)C(C)=O)c(CCl)c2)c1
• InChI: InChI=1S/C47H43Cl5N8O8/c1-25(61)40(59-57-36-22-29(11-14-33(36)51)44(63)55-42-27(17-19-48)7-5-9-38(42)67-3)46(65)53-32-13-16-35(31(21-32)24-50)54-47(66)41(26(2)62)60-58-37-23-30(12-15-34(37)52)45(64)56-43-28(18-20-49)8-6-10-39(43)68-4/h5-16,21-23,40-41H,17-20,24H2,1-4H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)/b59-57+,60-58+
• InChIKey: AAPSSEHXYPGXSM-YGZNCWGHSA-N
• XLogP: 11.18
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.17
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide (CID 101320698) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide.

What is the SMILES notation for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide?

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide is COc1cccc(CCCl)c1NC(=O)c1ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(C(=O)Nc4c(CCCl)cccc4OC)ccc3Cl)C(C)=O)c(CCl)c2)c1.

What is the InChIKey of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide?

The InChIKey is AAPSSEHXYPGXSM-YGZNCWGHSA-N. The full InChI is InChI=1S/C47H43Cl5N8O8/c1-25(61)40(59-57-36-22-29(11-14-33(36)51)44(63)55-42-27(17-19-48)7-5-9-38(42)67-3)46(65)53-32-13-16-35(31(21-32)24-50)54-47(66)41(26(2)62)60-58-37-23-30(12-15-34(37)52)45(64)56-43-28(18-20-49)8-6-10-39(43)68-4/h5-16,21-23,40-41H,17-20,24H2,1-4H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)/b59-57+,60-58+.

What are the key properties of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide?

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide has a molecular weight of 1025.17 g/mol, XLogP of 11.18, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide is sourced from PubChem (CID 101320698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).